1-(pyridin-4-ylmethyl)-3-[4-(2-pyridin-3-ylphenyl)sulfonylphenyl]urea

C24H20N4O3S — CID 135222644

IUPAC1-(pyridin-4-ylmethyl)-3-[4-(2-pyridin-3-ylphenyl)sulfonylphenyl]urea
SMILESO=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)c2ccccc2-c2cccnc2)cc1
InChIInChI=1S/C24H20N4O3S/c29-24(27-16-18-11-14-25-15-12-18)28-20-7-9-21(10-8-20)32(30,31)23-6-2-1-5-22(23)19-4-3-13-26-17-19/h1-15,17H,16H2,(H2,27,28,29)
InChIKeyFNKONBCTIWACJB-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.30
Rot. Bonds6

About 1-(pyridin-4-ylmethyl)-3-[4-(2-pyridin-3-ylphenyl)sulfonylphenyl]urea

1-(pyridin-4-ylmethyl)-3-[4-(2-pyridin-3-ylphenyl)sulfonylphenyl]urea (PubChem CID 135222644) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-3-[4-(2-pyridin-3-ylphenyl)sulfonylphenyl]urea.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-3-[4-(2-pyridin-3-ylphenyl)sulfonylphenyl]urea
PubChem CID135222644
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Name1-(pyridin-4-ylmethyl)-3-[4-(2-pyridin-3-ylphenyl)sulfonylphenyl]urea
SMILESO=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)c2ccccc2-c2cccnc2)cc1
InChIInChI=1S/C24H20N4O3S/c29-24(27-16-18-11-14-25-15-12-18)28-20-7-9-21(10-8-20)32(30,31)23-6-2-1-5-22(23)19-4-3-13-26-17-19/h1-15,17H,16H2,(H2,27,28,29)
InChIKeyFNKONBCTIWACJB-UHFFFAOYSA-N
XLogP4.30
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-3-[4-(2-pyridin-3-ylphenyl)sulfonylphenyl]urea?
The IUPAC name of 1-(pyridin-4-ylmethyl)-3-[4-(2-pyridin-3-ylphenyl)sulfonylphenyl]urea (CID 135222644) is 1-(pyridin-4-ylmethyl)-3-[4-(2-pyridin-3-ylphenyl)sulfonylphenyl]urea.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-3-[4-(2-pyridin-3-ylphenyl)sulfonylphenyl]urea?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-3-[4-(2-pyridin-3-ylphenyl)sulfonylphenyl]urea is O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)c2ccccc2-c2cccnc2)cc1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-3-[4-(2-pyridin-3-ylphenyl)sulfonylphenyl]urea?
The InChIKey is FNKONBCTIWACJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c29-24(27-16-18-11-14-25-15-12-18)28-20-7-9-21(10-8-20)32(30,31)23-6-2-1-5-22(23)19-4-3-13-26-17-19/h1-15,17H,16H2,(H2,27,28,29).
What are the key properties of 1-(pyridin-4-ylmethyl)-3-[4-(2-pyridin-3-ylphenyl)sulfonylphenyl]urea?
1-(pyridin-4-ylmethyl)-3-[4-(2-pyridin-3-ylphenyl)sulfonylphenyl]urea has a molecular weight of 444.52 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-3-[4-(2-pyridin-3-ylphenyl)sulfonylphenyl]urea is sourced from PubChem (CID 135222644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).